Publicaciones en las que colabora con DANIEL ROCA SANJUAN (14)

2023

  1. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 20, pp. 6933-6991

2021

  1. Photochemistry, chemiluminescence and dark photochemistry: Computational advances (2018-2019)

    Photochemistry (Royal Society of Chemistry), pp. 24-70

2019

  1. Quantum chemistry of the excited state: Recent trends in methods developments and applications

    Photochemistry, Vol. 46, pp. 28-77

2016

  1. Assessment of the potential energy hypersurfaces in thymine within multiconfigurational theory: CASSCF vs. CASPT2

    Molecules, Vol. 21, Núm. 12

  2. Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate

    Chemistry - A European Journal, Vol. 22, Núm. 22, pp. 7497-7507

  3. Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer

    Theoretical Chemistry Accounts, Vol. 135, Núm. 2, pp. 1-15

2015

  1. Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

    Journal of Chemical Physics, Vol. 143, Núm. 21

  2. Excitation of nucleobases from a computational perspective I: Reaction paths

    Topics in Current Chemistry, Vol. 355, pp. 57-98

2014

  1. Can the hexagonal ice-like model render the spectroscopic fingerprints of structured water? Feedback from quantum-chemical computations

    Entropy, Vol. 16, Núm. 7, pp. 4101-4120

  2. On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

    Computational and Theoretical Chemistry, Vol. 1040-1041, pp. 266-273

2013

  1. Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: A fingerprint of π-stacked water

    Molecular Physics, Vol. 111, Núm. 9-11, pp. 1308-1315

2012

  1. Ab initio determination of the ionization potentials of water clusters (H 2O) n (n 2-6)

    Journal of Chemical Physics, Vol. 136, Núm. 24

  2. On the N 1-H and N 3-H bond dissociation in uracil by low energy electrons: A CASSCF/CASPT2 study

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 8, pp. 2769-2776

  3. On the photophysics and photochemistry of the water dimer

    Journal of Chemical Physics, Vol. 137, Núm. 24